2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

C23H22F3N5O2 — CID 58439443

IUPAC2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCn1ncc(C2=CCCCC2)c1Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C23H22F3N5O2/c1-31-21(17(13-29-31)14-6-3-2-4-7-14)30-19-10-9-15(12-16(19)20(27)32)33-22-18(23(24,25)26)8-5-11-28-22/h5-6,8-13,30H,2-4,7H2,1H3,(H2,27,32)
InChIKeyNBTXMWFWWQIYMU-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.43
Rot. Bonds6

About 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (PubChem CID 58439443) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound Name2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
PubChem CID58439443
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCn1ncc(C2=CCCCC2)c1Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C23H22F3N5O2/c1-31-21(17(13-29-31)14-6-3-2-4-7-14)30-19-10-9-15(12-16(19)20(27)32)33-22-18(23(24,25)26)8-5-11-28-22/h5-6,8-13,30H,2-4,7H2,1H3,(H2,27,32)
InChIKeyNBTXMWFWWQIYMU-UHFFFAOYSA-N
XLogP5.43
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The IUPAC name of 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (CID 58439443) is 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The canonical SMILES for 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is Cn1ncc(C2=CCCCC2)c1Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The InChIKey is NBTXMWFWWQIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-31-21(17(13-29-31)14-6-3-2-4-7-14)30-19-10-9-15(12-16(19)20(27)32)33-22-18(23(24,25)26)8-5-11-28-22/h5-6,8-13,30H,2-4,7H2,1H3,(H2,27,32).
What are the key properties of 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide has a molecular weight of 457.46 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexen-1-yl)-1-methylpyrazol-5-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 58439443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).